1U5S

NMR structure of the complex between Nck-2 SH3 domain and PINCH-1 LIM4 domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.0mM LIM4 of PINCH-1 U-15N,13C, 1.5mM SH3-3 of Nck-2 unlabeled, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298
2	3D_13C-separated_NOESY	0.6mM SH3-3 of Nck-2 U-15N,13C, 2.5mM LIM4 of PINCH-1, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298
3	3D_15N-separated_NOESY	1.0mM LIM4 of PINCH-1 U-15N,13C, 1.5mM SH3-3 of Nck-2 unlabeled, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298
4	3D_15N-separated_NOESY	0.6mM SH3-3 of Nck-2 U-15N,13C, 2.5mM LIM4 of PINCH-1, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298
5	15N/13C-edited 15N,13C-separated NOESY	1.0mM LIM4 of PINCH-1 U-15N,13C, 1.5mM SH3-3 of Nck-2 unlabeled, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298
6	15N/13C-edited 15N,13C-separated NOESY	0.6mM SH3-3 of Nck-2 U-15N,13C, 2.5mM LIM4 of PINCH-1, 25mM Phosphate buffer, 100mM NaCl, 0.1mM TCEP, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics, rigid body/torsion angle dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the most reperesentative side chains orientations on the complex interface
Conformers Calculated Total Number	50
Conformers Submitted Total Number	18
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structures of free form SH3 and LIM4 domains were determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR
2	data analysis	NMRPipe		Delaglio
3	structure solution	X-PLOR	3.1	Brunger
4	structure solution	Xplor-NIH		Clore
5	refinement	Xplor-NIH		Clore

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.